John M. Gregoire

TL;DR: It is found that lithium insertion leads to breaking of Si-Si bonds and formation of weaker bonds between neighboring Si and Li atoms, which results in a decrease in Young's modulus, a reduction in strength, and a brittle-to-ductile transition with increasing Li concentration.

TL;DR: In this paper, the authors present an overview of the current state of computational materials prediction, synthesis and characterization approaches, materials design needs for various technologies, and future challenges and opportunities that must be addressed.

TL;DR: An effort to deploy a federated network of high-throughput experimental tools, which are integrated with a modern materials data infrastructure, is needed.

TL;DR: A study based on operando electrochemical scanning tunneling microscopy has shown that a polycrystalline Cu electrode held at a fixed negative potential, -0.9 V (vs SHE), in the vicinity of CO2 reduction reactions (CO2RR) in 0.1 M KOH, undergoes stepwise surface reconstruction.

TL;DR: This work presents a framework for learning a continuous representation of materials and building a model for new discovery using latent space representation, and suggests computational efficiency of generative models that can explore chemical compositional space effectively by learning the distributions of known materials for crystal structure prediction.